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

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

(6S)-N-(3-methylsulfonylpropyl)-4-[(1-oxo-3H-2-benzofuran-5-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide (PubChem CID 118062641) has the molecular formula C23H25N5O5S and a molecular weight of 483.55 g/mol. Its IUPAC name is (6S)-N-(3-methylsulfonylpropyl)-4-[(1-oxo-3H-2-benzofuran-5-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide.

Molecular Properties

Compound Name	(6S)-N-(3-methylsulfonylpropyl)-4-[(1-oxo-3H-2-benzofuran-5-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
PubChem CID	118062641
Molecular Formula	C23H25N5O5S
Molecular Weight	483.55 g/mol
Exact Mass	483.16
IUPAC Name	(6S)-N-(3-methylsulfonylpropyl)-4-[(1-oxo-3H-2-benzofuran-5-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
SMILES	CS(=O)(=O)CCCNC(=O)[C@H]1CCc2[nH]c3ncnc(Nc4ccc5c(c4)COC5=O)c3c2C1
InChI	InChI=1S/C23H25N5O5S/c1-34(31,32)8-2-7-24-22(29)13-3-6-18-17(10-13)19-20(25-12-26-21(19)28-18)27-15-4-5-16-14(9-15)11-33-23(16)30/h4-5,9,12-13H,2-3,6-8,10-11H2,1H3,(H,24,29)(H2,25,26,27,28)/t13-/m0/s1
InChIKey	SOUPJRZNGUWPGO-ZDUSSCGKSA-N
XLogP	2.03
TPSA	143.14 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	7
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.55
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (6S)-N-(3-methylsulfonylpropyl)-4-[(1-oxo-3H-2-benzofuran-5-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?

The IUPAC name of (6S)-N-(3-methylsulfonylpropyl)-4-[(1-oxo-3H-2-benzofuran-5-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide (CID 118062641) is (6S)-N-(3-methylsulfonylpropyl)-4-[(1-oxo-3H-2-benzofuran-5-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide.

What is the SMILES notation for (6S)-N-(3-methylsulfonylpropyl)-4-[(1-oxo-3H-2-benzofuran-5-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?

The canonical SMILES for (6S)-N-(3-methylsulfonylpropyl)-4-[(1-oxo-3H-2-benzofuran-5-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide is CS(=O)(=O)CCCNC(=O)[C@H]1CCc2[nH]c3ncnc(Nc4ccc5c(c4)COC5=O)c3c2C1.

What is the InChIKey of (6S)-N-(3-methylsulfonylpropyl)-4-[(1-oxo-3H-2-benzofuran-5-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?

The InChIKey is SOUPJRZNGUWPGO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H25N5O5S/c1-34(31,32)8-2-7-24-22(29)13-3-6-18-17(10-13)19-20(25-12-26-21(19)28-18)27-15-4-5-16-14(9-15)11-33-23(16)30/h4-5,9,12-13H,2-3,6-8,10-11H2,1H3,(H,24,29)(H2,25,26,27,28)/t13-/m0/s1.

What are the key properties of (6S)-N-(3-methylsulfonylpropyl)-4-[(1-oxo-3H-2-benzofuran-5-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?

(6S)-N-(3-methylsulfonylpropyl)-4-[(1-oxo-3H-2-benzofuran-5-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide has a molecular weight of 483.55 g/mol, XLogP of 2.03, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-N-(3-methylsulfonylpropyl)-4-[(1-oxo-3H-2-benzofuran-5-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide is sourced from PubChem (CID 118062641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).