(1S,6S,8S)-14-[2-(2,4,7-trimethyl-1H-indol-3-yl)acetyl]-2,10,14,17-tetrazapentacyclo[15.6.1.01,8.02,6.018,23]tetracosa-18,20,22-triene-9,24-dione

C33H39N5O3 — CID 155915545

IUPAC(1S,6S,8S)-14-[2-(2,4,7-trimethyl-1H-indol-3-yl)acetyl]-2,10,14,17-tetrazapentacyclo[15.6.1.01,8.02,6.018,23]tetracosa-18,20,22-triene-9,24-dione
SMILESCc1[nH]c2c(C)ccc(C)c2c1CC(=O)N1CCCNC(=O)[C@H]2C[C@@H]3CCCN3[C@@]23C(=O)N(CC1)c1ccccc13
InChIInChI=1S/C33H39N5O3/c1-20-11-12-21(2)30-29(20)24(22(3)35-30)19-28(39)36-14-7-13-34-31(40)26-18-23-8-6-15-38(23)33(26)25-9-4-5-10-27(25)37(17-16-36)32(33)41/h4-5,9-12,23,26,35H,6-8,13-19H2,1-3H3,(H,34,40)/t23-,26+,33+/m0/s1
InChIKeyMSLFWZAFPUUCCG-IBTIJVNASA-N
MW553.71 g/mol
LogP3.71
Rot. Bonds2

About (1S,6S,8S)-14-[2-(2,4,7-trimethyl-1H-indol-3-yl)acetyl]-2,10,14,17-tetrazapentacyclo[15.6.1.01,8.02,6.018,23]tetracosa-18,20,22-triene-9,24-dione

(1S,6S,8S)-14-[2-(2,4,7-trimethyl-1H-indol-3-yl)acetyl]-2,10,14,17-tetrazapentacyclo[15.6.1.01,8.02,6.018,23]tetracosa-18,20,22-triene-9,24-dione (PubChem CID 155915545) has the molecular formula C33H39N5O3 and a molecular weight of 553.71 g/mol. Its IUPAC name is (1S,6S,8S)-14-[2-(2,4,7-trimethyl-1H-indol-3-yl)acetyl]-2,10,14,17-tetrazapentacyclo[15.6.1.01,8.02,6.018,23]tetracosa-18,20,22-triene-9,24-dione.

Molecular Properties

Compound Name(1S,6S,8S)-14-[2-(2,4,7-trimethyl-1H-indol-3-yl)acetyl]-2,10,14,17-tetrazapentacyclo[15.6.1.01,8.02,6.018,23]tetracosa-18,20,22-triene-9,24-dione
PubChem CID155915545
Molecular FormulaC33H39N5O3
Molecular Weight553.71 g/mol
Exact Mass553.31
IUPAC Name(1S,6S,8S)-14-[2-(2,4,7-trimethyl-1H-indol-3-yl)acetyl]-2,10,14,17-tetrazapentacyclo[15.6.1.01,8.02,6.018,23]tetracosa-18,20,22-triene-9,24-dione
SMILESCc1[nH]c2c(C)ccc(C)c2c1CC(=O)N1CCCNC(=O)[C@H]2C[C@@H]3CCCN3[C@@]23C(=O)N(CC1)c1ccccc13
InChIInChI=1S/C33H39N5O3/c1-20-11-12-21(2)30-29(20)24(22(3)35-30)19-28(39)36-14-7-13-34-31(40)26-18-23-8-6-15-38(23)33(26)25-9-4-5-10-27(25)37(17-16-36)32(33)41/h4-5,9-12,23,26,35H,6-8,13-19H2,1-3H3,(H,34,40)/t23-,26+,33+/m0/s1
InChIKeyMSLFWZAFPUUCCG-IBTIJVNASA-N
XLogP3.71
TPSA88.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.71
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,6S,8S)-14-[2-(2,4,7-trimethyl-1H-indol-3-yl)acetyl]-2,10,14,17-tetrazapentacyclo[15.6.1.01,8.02,6.018,23]tetracosa-18,20,22-triene-9,24-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,6S,8S)-14-[2-(2,4,7-trimethyl-1H-indol-3-yl)acetyl]-2,10,14,17-tetrazapentacyclo[15.6.1.01,8.02,6.018,23]tetracosa-18,20,22-triene-9,24-dione?
The IUPAC name of (1S,6S,8S)-14-[2-(2,4,7-trimethyl-1H-indol-3-yl)acetyl]-2,10,14,17-tetrazapentacyclo[15.6.1.01,8.02,6.018,23]tetracosa-18,20,22-triene-9,24-dione (CID 155915545) is (1S,6S,8S)-14-[2-(2,4,7-trimethyl-1H-indol-3-yl)acetyl]-2,10,14,17-tetrazapentacyclo[15.6.1.01,8.02,6.018,23]tetracosa-18,20,22-triene-9,24-dione.
What is the SMILES notation for (1S,6S,8S)-14-[2-(2,4,7-trimethyl-1H-indol-3-yl)acetyl]-2,10,14,17-tetrazapentacyclo[15.6.1.01,8.02,6.018,23]tetracosa-18,20,22-triene-9,24-dione?
The canonical SMILES for (1S,6S,8S)-14-[2-(2,4,7-trimethyl-1H-indol-3-yl)acetyl]-2,10,14,17-tetrazapentacyclo[15.6.1.01,8.02,6.018,23]tetracosa-18,20,22-triene-9,24-dione is Cc1[nH]c2c(C)ccc(C)c2c1CC(=O)N1CCCNC(=O)[C@H]2C[C@@H]3CCCN3[C@@]23C(=O)N(CC1)c1ccccc13.
What is the InChIKey of (1S,6S,8S)-14-[2-(2,4,7-trimethyl-1H-indol-3-yl)acetyl]-2,10,14,17-tetrazapentacyclo[15.6.1.01,8.02,6.018,23]tetracosa-18,20,22-triene-9,24-dione?
The InChIKey is MSLFWZAFPUUCCG-IBTIJVNASA-N. The full InChI is InChI=1S/C33H39N5O3/c1-20-11-12-21(2)30-29(20)24(22(3)35-30)19-28(39)36-14-7-13-34-31(40)26-18-23-8-6-15-38(23)33(26)25-9-4-5-10-27(25)37(17-16-36)32(33)41/h4-5,9-12,23,26,35H,6-8,13-19H2,1-3H3,(H,34,40)/t23-,26+,33+/m0/s1.
What are the key properties of (1S,6S,8S)-14-[2-(2,4,7-trimethyl-1H-indol-3-yl)acetyl]-2,10,14,17-tetrazapentacyclo[15.6.1.01,8.02,6.018,23]tetracosa-18,20,22-triene-9,24-dione?
(1S,6S,8S)-14-[2-(2,4,7-trimethyl-1H-indol-3-yl)acetyl]-2,10,14,17-tetrazapentacyclo[15.6.1.01,8.02,6.018,23]tetracosa-18,20,22-triene-9,24-dione has a molecular weight of 553.71 g/mol, XLogP of 3.71, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,8S)-14-[2-(2,4,7-trimethyl-1H-indol-3-yl)acetyl]-2,10,14,17-tetrazapentacyclo[15.6.1.01,8.02,6.018,23]tetracosa-18,20,22-triene-9,24-dione is sourced from PubChem (CID 155915545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).