N-[(3S)-2-oxo-1-propan-2-yl-3H-indol-3-yl]-3-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-3-yl)propanamide

C32H29N5O3 — CID 97045959

IUPACN-[(3S)-2-oxo-1-propan-2-yl-3H-indol-3-yl]-3-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-3-yl)propanamide
SMILESCC(C)N1C(=O)[C@@H](NC(=O)CCn2c3c(c4ccccc42)CCn2c-3nc3ccccc3c2=O)c2ccccc21
InChIInChI=1S/C32H29N5O3/c1-19(2)37-26-14-8-5-11-23(26)28(32(37)40)34-27(38)16-18-35-25-13-7-4-9-20(25)21-15-17-36-30(29(21)35)33-24-12-6-3-10-22(24)31(36)39/h3-14,19,28H,15-18H2,1-2H3,(H,34,38)/t28-/m0/s1
InChIKeyLMSSVSORXKPSIN-NDEPHWFRSA-N
MW531.62 g/mol
LogP4.58
Rot. Bonds5

About N-[(3S)-2-oxo-1-propan-2-yl-3H-indol-3-yl]-3-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-3-yl)propanamide

N-[(3S)-2-oxo-1-propan-2-yl-3H-indol-3-yl]-3-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-3-yl)propanamide (PubChem CID 97045959) has the molecular formula C32H29N5O3 and a molecular weight of 531.62 g/mol. Its IUPAC name is N-[(3S)-2-oxo-1-propan-2-yl-3H-indol-3-yl]-3-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-3-yl)propanamide.

Molecular Properties

Compound NameN-[(3S)-2-oxo-1-propan-2-yl-3H-indol-3-yl]-3-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-3-yl)propanamide
PubChem CID97045959
Molecular FormulaC32H29N5O3
Molecular Weight531.62 g/mol
Exact Mass531.23
IUPAC NameN-[(3S)-2-oxo-1-propan-2-yl-3H-indol-3-yl]-3-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-3-yl)propanamide
SMILESCC(C)N1C(=O)[C@@H](NC(=O)CCn2c3c(c4ccccc42)CCn2c-3nc3ccccc3c2=O)c2ccccc21
InChIInChI=1S/C32H29N5O3/c1-19(2)37-26-14-8-5-11-23(26)28(32(37)40)34-27(38)16-18-35-25-13-7-4-9-20(25)21-15-17-36-30(29(21)35)33-24-12-6-3-10-22(24)31(36)39/h3-14,19,28H,15-18H2,1-2H3,(H,34,38)/t28-/m0/s1
InChIKeyLMSSVSORXKPSIN-NDEPHWFRSA-N
XLogP4.58
TPSA89.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.62
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-2-oxo-1-propan-2-yl-3H-indol-3-yl]-3-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-3-yl)propanamide?
The IUPAC name of N-[(3S)-2-oxo-1-propan-2-yl-3H-indol-3-yl]-3-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-3-yl)propanamide (CID 97045959) is N-[(3S)-2-oxo-1-propan-2-yl-3H-indol-3-yl]-3-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-3-yl)propanamide.
What is the SMILES notation for N-[(3S)-2-oxo-1-propan-2-yl-3H-indol-3-yl]-3-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-3-yl)propanamide?
The canonical SMILES for N-[(3S)-2-oxo-1-propan-2-yl-3H-indol-3-yl]-3-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-3-yl)propanamide is CC(C)N1C(=O)[C@@H](NC(=O)CCn2c3c(c4ccccc42)CCn2c-3nc3ccccc3c2=O)c2ccccc21.
What is the InChIKey of N-[(3S)-2-oxo-1-propan-2-yl-3H-indol-3-yl]-3-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-3-yl)propanamide?
The InChIKey is LMSSVSORXKPSIN-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H29N5O3/c1-19(2)37-26-14-8-5-11-23(26)28(32(37)40)34-27(38)16-18-35-25-13-7-4-9-20(25)21-15-17-36-30(29(21)35)33-24-12-6-3-10-22(24)31(36)39/h3-14,19,28H,15-18H2,1-2H3,(H,34,38)/t28-/m0/s1.
What are the key properties of N-[(3S)-2-oxo-1-propan-2-yl-3H-indol-3-yl]-3-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-3-yl)propanamide?
N-[(3S)-2-oxo-1-propan-2-yl-3H-indol-3-yl]-3-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-3-yl)propanamide has a molecular weight of 531.62 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-2-oxo-1-propan-2-yl-3H-indol-3-yl]-3-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-3-yl)propanamide is sourced from PubChem (CID 97045959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).