N-[(2S)-1-[(1R,10R,12S,17R)-4-chloro-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]acetamide

C30H34ClN3O4 — CID 129455228

IUPACN-[(2S)-1-[(1R,10R,12S,17R)-4-chloro-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CC[C@H]2O[C@H]3c4cc(Cl)ccc4OC(C)(C)[C@@H]3C[C@H]2C1
InChIInChI=1S/C30H34ClN3O4/c1-17(35)33-25(13-18-15-32-24-7-5-4-6-21(18)24)29(36)34-11-10-26-19(16-34)12-23-28(37-26)22-14-20(31)8-9-27(22)38-30(23,2)3/h4-9,14-15,19,23,25-26,28,32H,10-13,16H2,1-3H3,(H,33,35)/t19-,23+,25-,26+,28-/m0/s1
InChIKeyHPPAIIXZWREZRL-HAQOODCOSA-N
MW536.07 g/mol
LogP5.03
Rot. Bonds4

About N-[(2S)-1-[(1R,10R,12S,17R)-4-chloro-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]acetamide

N-[(2S)-1-[(1R,10R,12S,17R)-4-chloro-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]acetamide (PubChem CID 129455228) has the molecular formula C30H34ClN3O4 and a molecular weight of 536.07 g/mol. Its IUPAC name is N-[(2S)-1-[(1R,10R,12S,17R)-4-chloro-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-[(1R,10R,12S,17R)-4-chloro-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]acetamide
PubChem CID129455228
Molecular FormulaC30H34ClN3O4
Molecular Weight536.07 g/mol
Exact Mass535.22
IUPAC NameN-[(2S)-1-[(1R,10R,12S,17R)-4-chloro-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CC[C@H]2O[C@H]3c4cc(Cl)ccc4OC(C)(C)[C@@H]3C[C@H]2C1
InChIInChI=1S/C30H34ClN3O4/c1-17(35)33-25(13-18-15-32-24-7-5-4-6-21(18)24)29(36)34-11-10-26-19(16-34)12-23-28(37-26)22-14-20(31)8-9-27(22)38-30(23,2)3/h4-9,14-15,19,23,25-26,28,32H,10-13,16H2,1-3H3,(H,33,35)/t19-,23+,25-,26+,28-/m0/s1
InChIKeyHPPAIIXZWREZRL-HAQOODCOSA-N
XLogP5.03
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.07
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(2S)-1-[(1R,10R,12S,17R)-4-chloro-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]acetamide with MolForge

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Related Compounds

tert-butyl N-[(2S)-1-[(1R,10R,12S,17R)-4-chloro-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 129459013
tert-butyl N-[(2R)-1-[(1R,10R,12S,17R)-4-chloro-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]-1-oxopropan-2-yl]carbamate
CID 110144481
N-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[(1S,10S,12R,17S)-5,9,9-trimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]propan-2-yl]acetamide
CID 110144500
2-[(1R,10R,12R,17R)-4-chloro-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]acetic acid
CID 110147553
2-[(2S)-4-[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]morpholin-2-yl]acetic acid
CID 125120058
N-[3-(1H-indol-3-yl)-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-yl]acetamide
CID 55981658
N-[(2R)-1-[(1R,10R,12S,17R)-5-methoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]-1-oxopropan-2-yl]acetamide
CID 110144395
tert-butyl N-[(2S)-4-amino-1-[(1R,10R,12S,17R)-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-trien-14-yl]-1,4-dioxobutan-2-yl]carbamate
CID 110144589
N-[(2R)-1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]acetamide
CID 38393886
N-[1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]acetamide
CID 112843422
N-[(2R)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide
CID 39878211
N-[(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide
CID 39878210

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(1R,10R,12S,17R)-4-chloro-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-[(1R,10R,12S,17R)-4-chloro-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]acetamide (CID 129455228) is N-[(2S)-1-[(1R,10R,12S,17R)-4-chloro-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-[(1R,10R,12S,17R)-4-chloro-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-[(1R,10R,12S,17R)-4-chloro-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]acetamide is CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CC[C@H]2O[C@H]3c4cc(Cl)ccc4OC(C)(C)[C@@H]3C[C@H]2C1.
What is the InChIKey of N-[(2S)-1-[(1R,10R,12S,17R)-4-chloro-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]acetamide?
The InChIKey is HPPAIIXZWREZRL-HAQOODCOSA-N. The full InChI is InChI=1S/C30H34ClN3O4/c1-17(35)33-25(13-18-15-32-24-7-5-4-6-21(18)24)29(36)34-11-10-26-19(16-34)12-23-28(37-26)22-14-20(31)8-9-27(22)38-30(23,2)3/h4-9,14-15,19,23,25-26,28,32H,10-13,16H2,1-3H3,(H,33,35)/t19-,23+,25-,26+,28-/m0/s1.
What are the key properties of N-[(2S)-1-[(1R,10R,12S,17R)-4-chloro-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]acetamide?
N-[(2S)-1-[(1R,10R,12S,17R)-4-chloro-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]acetamide has a molecular weight of 536.07 g/mol, XLogP of 5.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(1R,10R,12S,17R)-4-chloro-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]acetamide is sourced from PubChem (CID 129455228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).