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

C21H23N5O — CID 118062004

IUPAC(6S)-4-(2,3-dihydroindol-1-yl)-N-ethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
SMILESCCNC(=O)[C@H]1CCc2[nH]c3ncnc(N4CCc5ccccc54)c3c2C1
InChIInChI=1S/C21H23N5O/c1-2-22-21(27)14-7-8-16-15(11-14)18-19(25-16)23-12-24-20(18)26-10-9-13-5-3-4-6-17(13)26/h3-6,12,14H,2,7-11H2,1H3,(H,22,27)(H,23,24,25)/t14-/m0/s1
InChIKeyZGLMKWMTVZRSIC-AWEZNQCLSA-N
MW361.45 g/mol
LogP2.89
Rot. Bonds3

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

(6S)-4-(2,3-dihydroindol-1-yl)-N-ethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide (PubChem CID 118062004) has the molecular formula C21H23N5O and a molecular weight of 361.45 g/mol. Its IUPAC name is (6S)-4-(2,3-dihydroindol-1-yl)-N-ethyl-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-ethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
PubChem CID118062004
Molecular FormulaC21H23N5O
Molecular Weight361.45 g/mol
Exact Mass361.19
IUPAC Name(6S)-4-(2,3-dihydroindol-1-yl)-N-ethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
SMILESCCNC(=O)[C@H]1CCc2[nH]c3ncnc(N4CCc5ccccc54)c3c2C1
InChIInChI=1S/C21H23N5O/c1-2-22-21(27)14-7-8-16-15(11-14)18-19(25-16)23-12-24-20(18)26-10-9-13-5-3-4-6-17(13)26/h3-6,12,14H,2,7-11H2,1H3,(H,22,27)(H,23,24,25)/t14-/m0/s1
InChIKeyZGLMKWMTVZRSIC-AWEZNQCLSA-N
XLogP2.89
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-4-(2,3-dihydroindol-1-yl)-N-ethyl-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-ethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide (CID 118062004) is (6S)-4-(2,3-dihydroindol-1-yl)-N-ethyl-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-ethyl-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-ethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide is CCNC(=O)[C@H]1CCc2[nH]c3ncnc(N4CCc5ccccc54)c3c2C1.
What is the InChIKey of (6S)-4-(2,3-dihydroindol-1-yl)-N-ethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
The InChIKey is ZGLMKWMTVZRSIC-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H23N5O/c1-2-22-21(27)14-7-8-16-15(11-14)18-19(25-16)23-12-24-20(18)26-10-9-13-5-3-4-6-17(13)26/h3-6,12,14H,2,7-11H2,1H3,(H,22,27)(H,23,24,25)/t14-/m0/s1.
What are the key properties of (6S)-4-(2,3-dihydroindol-1-yl)-N-ethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
(6S)-4-(2,3-dihydroindol-1-yl)-N-ethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide has a molecular weight of 361.45 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-(2,3-dihydroindol-1-yl)-N-ethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide is sourced from PubChem (CID 118062004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).