[4-(cyclopropylmethyl)-1-methylpyrrolo[3,2-b]indol-2-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid

C25H31F3N4O3 — CID 155838905

IUPAC[4-(cyclopropylmethyl)-1-methylpyrrolo[3,2-b]indol-2-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCC(C)N1CCN(C(=O)c2cc3c(c4ccccc4n3CC3CC3)n2C)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H30N4O.C2HF3O2/c1-16(2)25-10-12-26(13-11-25)23(28)21-14-20-22(24(21)3)18-6-4-5-7-19(18)27(20)15-17-8-9-17;3-2(4,5)1(6)7/h4-7,14,16-17H,8-13,15H2,1-3H3;(H,6,7)
InChIKeyKQGNHFPMIBZHNP-UHFFFAOYSA-N
MW492.54 g/mol
LogP4.34
Rot. Bonds4

About [4-(cyclopropylmethyl)-1-methylpyrrolo[3,2-b]indol-2-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid

[4-(cyclopropylmethyl)-1-methylpyrrolo[3,2-b]indol-2-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155838905) has the molecular formula C25H31F3N4O3 and a molecular weight of 492.54 g/mol. Its IUPAC name is [4-(cyclopropylmethyl)-1-methylpyrrolo[3,2-b]indol-2-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[4-(cyclopropylmethyl)-1-methylpyrrolo[3,2-b]indol-2-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155838905
Molecular FormulaC25H31F3N4O3
Molecular Weight492.54 g/mol
Exact Mass492.23
IUPAC Name[4-(cyclopropylmethyl)-1-methylpyrrolo[3,2-b]indol-2-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCC(C)N1CCN(C(=O)c2cc3c(c4ccccc4n3CC3CC3)n2C)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H30N4O.C2HF3O2/c1-16(2)25-10-12-26(13-11-25)23(28)21-14-20-22(24(21)3)18-6-4-5-7-19(18)27(20)15-17-8-9-17;3-2(4,5)1(6)7/h4-7,14,16-17H,8-13,15H2,1-3H3;(H,6,7)
InChIKeyKQGNHFPMIBZHNP-UHFFFAOYSA-N
XLogP4.34
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.54
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(cyclopropylmethyl)-1-methyl-N-(2-pyrrolidin-1-ylethyl)pyrrolo[3,2-b]indole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155851614
(4-methyl-1-pyrimidin-2-ylpyrrolo[3,2-b]indol-2-yl)-(4-propan-2-ylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid
CID 155829058
4-(cyclopropylmethyl)-1-methyl-N-pyridin-3-ylpyrrolo[3,2-b]indole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155853691
4-(cyclopropylmethyl)-1-pyrimidin-2-yl-N-(2-pyrrolidin-1-ylethyl)pyrrolo[3,2-b]indole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155857389
4-(cyclopropylmethyl)-1-methyl-N-propylpyrrolo[3,2-b]indole-2-carboxamide
CID 97407118
4-(cyclopropylmethyl)-N,N-dimethyl-2-(4-pyridin-4-ylpiperazine-1-carbonyl)pyrrolo[3,2-b]indole-1-carboxamide
CID 97442055
[1-(2-methoxyethyl)-4-propan-2-ylpyrrolo[3,2-b]indol-2-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid
CID 155850470
[1-(cyclopropylmethyl)-2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)indol-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 68681776
(1-methyl-4-propan-2-ylpyrrolo[3,2-b]indol-2-yl)-(2-methylpyrrolidin-1-yl)methanone
CID 134075238
4-(cyclopropylmethyl)-N-(3-ethoxypropyl)-1-pyrimidin-2-ylpyrrolo[3,2-b]indole-2-carboxamide
CID 97361469
(1-methylindol-2-yl)-[4-(1-phenylethyl)piperazin-1-yl]methanone
CID 164547017
N-[2-(dimethylamino)ethyl]-1-methyl-4-propan-2-ylpyrrolo[3,2-b]indole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155855918

Frequently Asked Questions

What is the IUPAC name of [4-(cyclopropylmethyl)-1-methylpyrrolo[3,2-b]indol-2-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [4-(cyclopropylmethyl)-1-methylpyrrolo[3,2-b]indol-2-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid (CID 155838905) is [4-(cyclopropylmethyl)-1-methylpyrrolo[3,2-b]indol-2-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [4-(cyclopropylmethyl)-1-methylpyrrolo[3,2-b]indol-2-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [4-(cyclopropylmethyl)-1-methylpyrrolo[3,2-b]indol-2-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid is CC(C)N1CCN(C(=O)c2cc3c(c4ccccc4n3CC3CC3)n2C)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of [4-(cyclopropylmethyl)-1-methylpyrrolo[3,2-b]indol-2-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is KQGNHFPMIBZHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O.C2HF3O2/c1-16(2)25-10-12-26(13-11-25)23(28)21-14-20-22(24(21)3)18-6-4-5-7-19(18)27(20)15-17-8-9-17;3-2(4,5)1(6)7/h4-7,14,16-17H,8-13,15H2,1-3H3;(H,6,7).
What are the key properties of [4-(cyclopropylmethyl)-1-methylpyrrolo[3,2-b]indol-2-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid?
[4-(cyclopropylmethyl)-1-methylpyrrolo[3,2-b]indol-2-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 492.54 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyclopropylmethyl)-1-methylpyrrolo[3,2-b]indol-2-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155838905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).