(6S)-4-(2,3-dihydroindol-1-yl)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide

C23H27N5O3S — CID 118062561

IUPAC(6S)-4-(2,3-dihydroindol-1-yl)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
SMILESCS(=O)(=O)CCCNC(=O)[C@H]1CCc2[nH]c3ncnc(N4CCc5ccccc54)c3c2C1
InChIInChI=1S/C23H27N5O3S/c1-32(30,31)12-4-10-24-23(29)16-7-8-18-17(13-16)20-21(27-18)25-14-26-22(20)28-11-9-15-5-2-3-6-19(15)28/h2-3,5-6,14,16H,4,7-13H2,1H3,(H,24,29)(H,25,26,27)/t16-/m0/s1
InChIKeyZXHCBHXQGSABNZ-INIZCTEOSA-N
MW453.57 g/mol
LogP2.31
Rot. Bonds6

About (6S)-4-(2,3-dihydroindol-1-yl)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide

(6S)-4-(2,3-dihydroindol-1-yl)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide (PubChem CID 118062561) has the molecular formula C23H27N5O3S and a molecular weight of 453.57 g/mol. Its IUPAC name is (6S)-4-(2,3-dihydroindol-1-yl)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide.

Molecular Properties

Compound Name(6S)-4-(2,3-dihydroindol-1-yl)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
PubChem CID118062561
Molecular FormulaC23H27N5O3S
Molecular Weight453.57 g/mol
Exact Mass453.18
IUPAC Name(6S)-4-(2,3-dihydroindol-1-yl)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
SMILESCS(=O)(=O)CCCNC(=O)[C@H]1CCc2[nH]c3ncnc(N4CCc5ccccc54)c3c2C1
InChIInChI=1S/C23H27N5O3S/c1-32(30,31)12-4-10-24-23(29)16-7-8-18-17(13-16)20-21(27-18)25-14-26-22(20)28-11-9-15-5-2-3-6-19(15)28/h2-3,5-6,14,16H,4,7-13H2,1H3,(H,24,29)(H,25,26,27)/t16-/m0/s1
InChIKeyZXHCBHXQGSABNZ-INIZCTEOSA-N
XLogP2.31
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6S)-4-(2,3-dihydroindol-1-yl)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
The IUPAC name of (6S)-4-(2,3-dihydroindol-1-yl)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide (CID 118062561) is (6S)-4-(2,3-dihydroindol-1-yl)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide.
What is the SMILES notation for (6S)-4-(2,3-dihydroindol-1-yl)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
The canonical SMILES for (6S)-4-(2,3-dihydroindol-1-yl)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide is CS(=O)(=O)CCCNC(=O)[C@H]1CCc2[nH]c3ncnc(N4CCc5ccccc54)c3c2C1.
What is the InChIKey of (6S)-4-(2,3-dihydroindol-1-yl)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
The InChIKey is ZXHCBHXQGSABNZ-INIZCTEOSA-N. The full InChI is InChI=1S/C23H27N5O3S/c1-32(30,31)12-4-10-24-23(29)16-7-8-18-17(13-16)20-21(27-18)25-14-26-22(20)28-11-9-15-5-2-3-6-19(15)28/h2-3,5-6,14,16H,4,7-13H2,1H3,(H,24,29)(H,25,26,27)/t16-/m0/s1.
What are the key properties of (6S)-4-(2,3-dihydroindol-1-yl)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
(6S)-4-(2,3-dihydroindol-1-yl)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide has a molecular weight of 453.57 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-(2,3-dihydroindol-1-yl)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide is sourced from PubChem (CID 118062561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).