(1R,2S,5S,10S,14R,15R,23R)-20-[2-(1H-indol-3-yl)ethyl]-1,2,8,8,15,22,22-heptamethyl-18,19,20-triazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid

C40H54N4O2 — CID 164622266

IUPAC(1R,2S,5S,10S,14R,15R,23R)-20-[2-(1H-indol-3-yl)ethyl]-1,2,8,8,15,22,22-heptamethyl-18,19,20-triazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid
SMILESCC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6nnn(CCc7c[nH]c8ccccc78)c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C40H54N4O2/c1-35(2)17-19-40(34(45)46)20-18-38(6)27(28(40)22-35)12-13-32-37(5)23-30-33(36(3,4)31(37)14-16-39(32,38)7)44(43-42-30)21-15-25-24-41-29-11-9-8-10-26(25)29/h8-12,24,28,31-32,41H,13-23H2,1-7H3,(H,45,46)/t28-,31-,32+,37-,38+,39+,40-/m0/s1
InChIKeyMFELGXXVSHQQHD-CTRMNHBPSA-N
MW622.90 g/mol
LogP8.90
Rot. Bonds4

About (1R,2S,5S,10S,14R,15R,23R)-20-[2-(1H-indol-3-yl)ethyl]-1,2,8,8,15,22,22-heptamethyl-18,19,20-triazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid

(1R,2S,5S,10S,14R,15R,23R)-20-[2-(1H-indol-3-yl)ethyl]-1,2,8,8,15,22,22-heptamethyl-18,19,20-triazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid (PubChem CID 164622266) has the molecular formula C40H54N4O2 and a molecular weight of 622.90 g/mol. Its IUPAC name is (1R,2S,5S,10S,14R,15R,23R)-20-[2-(1H-indol-3-yl)ethyl]-1,2,8,8,15,22,22-heptamethyl-18,19,20-triazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,5S,10S,14R,15R,23R)-20-[2-(1H-indol-3-yl)ethyl]-1,2,8,8,15,22,22-heptamethyl-18,19,20-triazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid
PubChem CID164622266
Molecular FormulaC40H54N4O2
Molecular Weight622.90 g/mol
Exact Mass622.42
IUPAC Name(1R,2S,5S,10S,14R,15R,23R)-20-[2-(1H-indol-3-yl)ethyl]-1,2,8,8,15,22,22-heptamethyl-18,19,20-triazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid
SMILESCC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6nnn(CCc7c[nH]c8ccccc78)c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C40H54N4O2/c1-35(2)17-19-40(34(45)46)20-18-38(6)27(28(40)22-35)12-13-32-37(5)23-30-33(36(3,4)31(37)14-16-39(32,38)7)44(43-42-30)21-15-25-24-41-29-11-9-8-10-26(25)29/h8-12,24,28,31-32,41H,13-23H2,1-7H3,(H,45,46)/t28-,31-,32+,37-,38+,39+,40-/m0/s1
InChIKeyMFELGXXVSHQQHD-CTRMNHBPSA-N
XLogP8.90
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.90
LogP ≤ 58.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2S,5S,10S,14R,15R,23R)-20-[2-(1H-indol-3-yl)ethyl]-1,2,8,8,15,22,22-heptamethyl-18,19,20-triazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid with MolForge

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Related Compounds

9-[1-[2-(1H-indol-3-yl)ethyl]triazol-4-yl]nonanoic acid
CID 24789331
(1R,2R,14R,17R,18S,21S,26S)-2,13,13,17,18,24,24-heptamethyl-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5,7,9,27-pentaene-21-carboxylic acid
CID 45271564
(1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-(1H-indol-4-ylmethyl)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid
CID 164609807
(1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-[2-(1H-indol-3-yl)ethyl]-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid
CID 164616085
(1R,4R,5R,8R,16R,17R,20R,21R,22R)-11-[2-(1H-indol-3-yl)ethyl]-4,5,9,9,13,16,23,23-octamethyl-27-oxa-12,13-diaza-11-azoniaheptacyclo[20.3.2.01,21.04,20.05,17.08,16.010,14]heptacosa-10(14),11-diene iodide
CID 162667262
(1R,2R,10R,13R,14R,17S,20R,21R,22R)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-7-(pyridin-4-ylmethyl)-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid
CID 164610223
(1R,2S,5S,10S,14R,15R,23R)-20-(1H-indol-6-ylmethyl)-1,2,8,8,15,22,22-heptamethyl-18,19,20-triazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid
CID 164610536
(1R,2S,5S,8R,9S,10S,14R,15R,23R)-20-(1H-indol-5-ylmethyl)-1,2,8,9,15,22,22-heptamethyl-18,19,20-triazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid
CID 164617193
(1R,2S,5S,10S,14R,15R,23R)-20-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1,2,8,8,15,22,22-heptamethyl-18,19,20-triazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid
CID 164617731
(1R,2S,5S,8R,9S,10S,14R,15R,23R)-20-(1H-indol-4-ylmethyl)-1,2,8,9,15,22,22-heptamethyl-18,19,20-triazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid
CID 164618853
(1R,2S,5S,8R,9S,10S,14R,15R,23R)-20-(1H-indol-6-ylmethyl)-1,2,8,9,15,22,22-heptamethyl-18,19,20-triazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid
CID 164619369
(1R,2S,5S,10S,14R,15R,23R)-20-(1H-indol-4-ylmethyl)-1,2,8,8,15,22,22-heptamethyl-18,19,20-triazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid
CID 164622209

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,10S,14R,15R,23R)-20-[2-(1H-indol-3-yl)ethyl]-1,2,8,8,15,22,22-heptamethyl-18,19,20-triazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid?
The IUPAC name of (1R,2S,5S,10S,14R,15R,23R)-20-[2-(1H-indol-3-yl)ethyl]-1,2,8,8,15,22,22-heptamethyl-18,19,20-triazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid (CID 164622266) is (1R,2S,5S,10S,14R,15R,23R)-20-[2-(1H-indol-3-yl)ethyl]-1,2,8,8,15,22,22-heptamethyl-18,19,20-triazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid.
What is the SMILES notation for (1R,2S,5S,10S,14R,15R,23R)-20-[2-(1H-indol-3-yl)ethyl]-1,2,8,8,15,22,22-heptamethyl-18,19,20-triazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid?
The canonical SMILES for (1R,2S,5S,10S,14R,15R,23R)-20-[2-(1H-indol-3-yl)ethyl]-1,2,8,8,15,22,22-heptamethyl-18,19,20-triazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid is CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6nnn(CCc7c[nH]c8ccccc78)c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.
What is the InChIKey of (1R,2S,5S,10S,14R,15R,23R)-20-[2-(1H-indol-3-yl)ethyl]-1,2,8,8,15,22,22-heptamethyl-18,19,20-triazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid?
The InChIKey is MFELGXXVSHQQHD-CTRMNHBPSA-N. The full InChI is InChI=1S/C40H54N4O2/c1-35(2)17-19-40(34(45)46)20-18-38(6)27(28(40)22-35)12-13-32-37(5)23-30-33(36(3,4)31(37)14-16-39(32,38)7)44(43-42-30)21-15-25-24-41-29-11-9-8-10-26(25)29/h8-12,24,28,31-32,41H,13-23H2,1-7H3,(H,45,46)/t28-,31-,32+,37-,38+,39+,40-/m0/s1.
What are the key properties of (1R,2S,5S,10S,14R,15R,23R)-20-[2-(1H-indol-3-yl)ethyl]-1,2,8,8,15,22,22-heptamethyl-18,19,20-triazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid?
(1R,2S,5S,10S,14R,15R,23R)-20-[2-(1H-indol-3-yl)ethyl]-1,2,8,8,15,22,22-heptamethyl-18,19,20-triazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid has a molecular weight of 622.90 g/mol, XLogP of 8.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,10S,14R,15R,23R)-20-[2-(1H-indol-3-yl)ethyl]-1,2,8,8,15,22,22-heptamethyl-18,19,20-triazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid is sourced from PubChem (CID 164622266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).