5-[[1-[(5-carbamoyl-2-adamantyl)carbamoyl]cyclopropyl]methyl-sulfinatoamino]-1-methylindole

C25H31N4O4S- — CID 118035285

IUPAC5-[[1-[(5-carbamoyl-2-adamantyl)carbamoyl]cyclopropyl]methyl-sulfinatoamino]-1-methylindole
SMILESCn1ccc2cc(N(CC3(C(=O)NC4C5CC6CC4CC(C(N)=O)(C6)C5)CC3)S(=O)[O-])ccc21
InChIInChI=1S/C25H32N4O4S/c1-28-7-4-16-10-19(2-3-20(16)28)29(34(32)33)14-24(5-6-24)23(31)27-21-17-8-15-9-18(21)13-25(11-15,12-17)22(26)30/h2-4,7,10,15,17-18,21H,5-6,8-9,11-14H2,1H3,(H2,26,30)(H,27,31)(H,32,33)/p-1
InChIKeyKBPSSEULVQQIFI-UHFFFAOYSA-M
MW483.61 g/mol
LogP2.36
Rot. Bonds7

About 5-[[1-[(5-carbamoyl-2-adamantyl)carbamoyl]cyclopropyl]methyl-sulfinatoamino]-1-methylindole

5-[[1-[(5-carbamoyl-2-adamantyl)carbamoyl]cyclopropyl]methyl-sulfinatoamino]-1-methylindole (PubChem CID 118035285) has the molecular formula C25H31N4O4S- and a molecular weight of 483.61 g/mol. Its IUPAC name is 5-[[1-[(5-carbamoyl-2-adamantyl)carbamoyl]cyclopropyl]methyl-sulfinatoamino]-1-methylindole.

Molecular Properties

Compound Name5-[[1-[(5-carbamoyl-2-adamantyl)carbamoyl]cyclopropyl]methyl-sulfinatoamino]-1-methylindole
PubChem CID118035285
Molecular FormulaC25H31N4O4S-
Molecular Weight483.61 g/mol
Exact Mass483.21
IUPAC Name5-[[1-[(5-carbamoyl-2-adamantyl)carbamoyl]cyclopropyl]methyl-sulfinatoamino]-1-methylindole
SMILESCn1ccc2cc(N(CC3(C(=O)NC4C5CC6CC4CC(C(N)=O)(C6)C5)CC3)S(=O)[O-])ccc21
InChIInChI=1S/C25H32N4O4S/c1-28-7-4-16-10-19(2-3-20(16)28)29(34(32)33)14-24(5-6-24)23(31)27-21-17-8-15-9-18(21)13-25(11-15,12-17)22(26)30/h2-4,7,10,15,17-18,21H,5-6,8-9,11-14H2,1H3,(H2,26,30)(H,27,31)(H,32,33)/p-1
InChIKeyKBPSSEULVQQIFI-UHFFFAOYSA-M
XLogP2.36
TPSA120.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.61
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[1-[(5-carbamoyl-2-adamantyl)carbamoyl]cyclopropyl]methyl-sulfinatoamino]thiophene
CID 118035341
7-[[1-[(5-carbamoyl-2-adamantyl)carbamoyl]cyclopropyl]-sulfinoamino]-1-methylindole
CID 118035245
1-carbamoyl-4-[[1-(2-methyl-N-sulfinatoanilino)cyclopentanecarbonyl]amino]adamantane
CID 71247841
4-[[1-(2-bromo-N-sulfinatoanilino)cyclohexanecarbonyl]amino]-1-carbamoyladamantane
CID 71247935
4-[[1-[(1-methylindol-7-yl)sulfonylamino]cyclopropanecarbonyl]amino]adamantane-1-carboxamide
CID 118035243
1-carbamoyl-4-[[1-(3-fluoro-4-methyl-N-sulfinoanilino)cyclobutanecarbonyl]amino]adamantane
CID 71247556
5-[[1-[(5-carbamoyl-2-adamantyl)carbamoyl]cyclopropyl]-sulfinoamino]-1-methylpyrazole
CID 118035089
(3R)-4-[[1-[[(3,4-difluorophenyl)sulfonylamino]methyl]cyclopropanecarbonyl]amino]adamantane-1-carboxamide
CID 118049692
(3S,5R)-4-[(1-phenylcyclopropanecarbonyl)amino]adamantane-1-carboxamide
CID 11624224
N-[[1-[(5-carbamoyl-2-adamantyl)carbamoyl]cyclopropyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 118264710
1-carbamoyl-4-[[1-(2,6-dichloro-N-sulfinoanilino)cyclopropanecarbonyl]amino]adamantane
CID 71247747
4-[[1-(2-bromo-N-sulfinoanilino)cyclopentanecarbonyl]amino]-1-carbamoyladamantane
CID 71247838

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[(5-carbamoyl-2-adamantyl)carbamoyl]cyclopropyl]methyl-sulfinatoamino]-1-methylindole?
The IUPAC name of 5-[[1-[(5-carbamoyl-2-adamantyl)carbamoyl]cyclopropyl]methyl-sulfinatoamino]-1-methylindole (CID 118035285) is 5-[[1-[(5-carbamoyl-2-adamantyl)carbamoyl]cyclopropyl]methyl-sulfinatoamino]-1-methylindole.
What is the SMILES notation for 5-[[1-[(5-carbamoyl-2-adamantyl)carbamoyl]cyclopropyl]methyl-sulfinatoamino]-1-methylindole?
The canonical SMILES for 5-[[1-[(5-carbamoyl-2-adamantyl)carbamoyl]cyclopropyl]methyl-sulfinatoamino]-1-methylindole is Cn1ccc2cc(N(CC3(C(=O)NC4C5CC6CC4CC(C(N)=O)(C6)C5)CC3)S(=O)[O-])ccc21.
What is the InChIKey of 5-[[1-[(5-carbamoyl-2-adamantyl)carbamoyl]cyclopropyl]methyl-sulfinatoamino]-1-methylindole?
The InChIKey is KBPSSEULVQQIFI-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H32N4O4S/c1-28-7-4-16-10-19(2-3-20(16)28)29(34(32)33)14-24(5-6-24)23(31)27-21-17-8-15-9-18(21)13-25(11-15,12-17)22(26)30/h2-4,7,10,15,17-18,21H,5-6,8-9,11-14H2,1H3,(H2,26,30)(H,27,31)(H,32,33)/p-1.
What are the key properties of 5-[[1-[(5-carbamoyl-2-adamantyl)carbamoyl]cyclopropyl]methyl-sulfinatoamino]-1-methylindole?
5-[[1-[(5-carbamoyl-2-adamantyl)carbamoyl]cyclopropyl]methyl-sulfinatoamino]-1-methylindole has a molecular weight of 483.61 g/mol, XLogP of 2.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[(5-carbamoyl-2-adamantyl)carbamoyl]cyclopropyl]methyl-sulfinatoamino]-1-methylindole is sourced from PubChem (CID 118035285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).